Structure of PDB 4q3e Chain A Binding Site BS03

Receptor Information
>4q3e Chain A (length=253) Species: 269797 (Methanosarcina barkeri str. Fusaro) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLTPDDLININMQLQKADSAVQEVTGLDIKGICKALYGTFSSSEKVGIVP
VTSIGNFSASLHAITQYFGFDSFVTDMPDVSGYYEAVQNGAEIILMADDR
TFLAHNLKNGKMANNQPCTGIIYAEIASRYLKADSKDVLVVGLGKVGFPG
AEHLVQKDFRVYGYDADETLLERATSNLGIIPFDPANPKKFSIIFEATPC
ANTIPEAVLSENCVLSTPGIPCAISEELRDKYEVQLIAEPLGIGTASMLY
SVL
Ligand information
Ligand ID2YJ
InChIInChI=1S/C11H24N4O3/c12-6-2-1-4-8(13)10(16)15-7-3-5-9(14)11(17)18/h8-9H,1-7,12-14H2,(H,15,16)(H,17,18)/t8-,9+/m1/s1
InChIKeyIIZZYHGWMHUAMZ-BDAKNGLRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(CCN)C[C@H](C(=O)NCCC[C@@H](C(=O)O)N)N
CACTVS 3.385NCCCC[CH](N)C(=O)NCCC[CH](N)C(O)=O
CACTVS 3.385NCCCC[C@@H](N)C(=O)NCCC[C@H](N)C(O)=O
OpenEye OEToolkits 1.7.6C(CCN)CC(C(=O)NCCCC(C(=O)O)N)N
ACDLabs 12.01O=C(O)C(N)CCCNC(=O)C(N)CCCCN
FormulaC11 H24 N4 O3
NameN~5~-D-lysyl-L-ornithine
ChEMBL
DrugBank
ZINCZINC000098208353
PDB chain4q3e Chain A Residue 904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4q3e The Formation of Pyrroline and Tetrahydropyridine Rings in Amino Acids Catalyzed by Pyrrolysine Synthase (PylD).
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V53 I60 F63 D105
Binding residue
(residue number reindexed from 1)		V51 I54 F57 D99
Annotation score2
Enzymatic activity
Enzyme Commision number 1.4.1.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Biological Process
GO:0008652 amino acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4q3e, PDBe:4q3e, PDBj:4q3e
PDBsum4q3e
PubMed24916332
UniProtQ46E80|PYLD_METBF Pyrrolysine synthase (Gene Name=pylD)

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